Fmoc-Tyr(3-Cl)-OH

Introduction

CAS No. :	478183-58-3	MDL No. :	MFCD02682261
Formula :	C24H20ClNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHDGYTHHDSEGNQ-NRFANRHFSA-N
M.W :	437.87	Pubchem ID :	46737399
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	116.69
TPSA :	95.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	4.92
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.56
Solubility :	0.00122 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.67
Solubility :	0.0000937 mg/ml ; 0.000000214 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.37
Solubility :	0.0000185 mg/ml ; 0.0000000423 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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